Chemoinformaics analysis of 7ALPHA-HYDROXYSTIGMASTEROL


Molecular Weight 428.701 nRot 5
Heavy Atom Molecular Weight 380.317 nRig 21
Exact Molecular Weight 428.365 nRing 4
Solubility: LogS -5.315 nHRing 0
Solubility: LogP 5.984 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 82.0401
nHD 2 BPOL 48.1539
QED 0.474
Synth 4.796
Natural Product Likeliness 2.971
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.137
Pgp-sub 0.011
HIA 0.014
CACO-2 -4.712
MDCK 0.0000148
BBB 0.738
PPB 0.987577
VDSS 1.171
FU 0.0192364
CYP1A2-inh 0.023
CYP1A2-sub 0.669
CYP2c19-inh 0.044
CYP2c19-sub 0.953
CYP2c9-inh 0.104
CYP2c9-sub 0.204
CYP2d6-inh 0.011
CYP2d6-sub 0.582
CYP3a4-inh 0.337
CYP3a4-sub 0.836
CL 12.966
T12 0.02
hERG 0.01
Ames 0.03
ROA 0.396
SkinSen 0.011
Carcinogencity 0.03
EI 0.007
Respiratory 0.683
NR-Aromatase 0.006
Antiviral No
Prediction 0.681305